(+-)-Acenaphthenol

HCID 22750

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Basic information

CAS: 28807-94-5
Standard SMILES: OC1Cc2cccc3cccc1c23
InChIKey: MXUCIEHYJYRTLT-UHFFFAOYSA-N
Molecular formula: C12H10O
Average molar mass: 170.21 g/mol
Monoisotopic mass: 170.07316494

Names & identifiers

Preferred name: (+-)-Acenaphthenol
IUPAC: 1,2-dihydroacenaphthylen-1-ol
English name: 1-ACENAPHTHENOL
Molecular formula: C12H10O
Molecular weight: 170.21

Names & synonyms

6306-07-6Acenaphthene-1-ol(+-)-AcenaphthenolRefChem:905503228-618-81-ACENAPHTHENOL1,2-dihydroacenaphthylen-1-ol1-Hydroxyacenaphthene7-AcenaphthenolAcenaphthenol-1Acenaphthen-1-olAcenaphthenol

Show more names

NSC22834NSC 22834SBB00385628807-94-5AKOS 94203A406_ALDRICHAKOS AUF2112

1-AcenaphthalenolMFCD00003808Acenaphthylenol, 1,2-dihydro-1-Acenaphthylenol, 1,2-dihydro-GEO-00001AKOS016344664AC-16513AS-56663

Database identifiers

CAS: 28807-94-5、6306-07-6
PubChem CID: 22750
DTXSID: DTXSID20951449
EC Number: 228-618-8
Nikkaji: J149.743J

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 201

Experimental & physicochemical properties

Kovats Retention Index1625

Physicochemical properties

Melting point: 145 · 145-148 °C (lit.)
Boiling point: 369 ℃ · 369℃
Density: 1.29 · 1.290
Flash point: 129 ℃ · 129℃
storage temp.: -20 °C · -20°C Freezer
solubility: Chloroform (Slightly, Sonicated), Methanol (Slightly)
form: Solid
pka: 13.68 · 13.68±0.20(Predicted)
color: Yellow to Dark Yellow
BRN: 2048222 · 2048222
Stability: Stable. Combustible. Incompatible with strong oxidizing agents.
InChI: 1S/C12H10O/c13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h1-6,11,13H,7H2
InChIKey: MXUCIEHYJYRTLT-UHFFFAOYSA-N
SMILES: OC1Cc2cccc3cccc1c23
CAS DataBase Reference: 6306 · 6306-07-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
HS Code: 2906.29 · 2906.29.6000
HazardClass: IRRITANT
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2906.29.6000
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Description1-Acenaphthenol is a white to cream solid in appearance. It is almost insoluble in water. 1-Acenaphthenol is a stable and combustible chemical substance. It is incompatible with strong oxidising agents. It is used in the syntheses of organic compounds. Exposures to 1-acenaphthenol cause irritant effects. It is harmful by ingestion, inhalation, as well as through skin absorption. There are no complete data on the toxicology of 1-acenaphthenol.

Uses1-Acenaphthenol is a product of the microbial metabolism and photolysis of acenaphthene, of acenaphthene, a polycyclic hydrocarbon that has potential to act as polyploidizing agents in plants. 1-Acenaphthenol is also a known substrate of dihydrodiol dehydrogenases.